2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide

C13H19ClN2O2S — CID 123618228

IUPAC2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide
SMILESO=C(NCCN1CCC(O)C1)C1=C(Cl)SC=CCC1
InChIInChI=1S/C13H19ClN2O2S/c14-12-11(3-1-2-8-19-12)13(18)15-5-7-16-6-4-10(17)9-16/h2,8,10,17H,1,3-7,9H2,(H,15,18)
InChIKeyWQOPVYAWLVTKLY-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.66
Rot. Bonds4

About 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide

2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide (PubChem CID 123618228) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide
PubChem CID123618228
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide
SMILESO=C(NCCN1CCC(O)C1)C1=C(Cl)SC=CCC1
InChIInChI=1S/C13H19ClN2O2S/c14-12-11(3-1-2-8-19-12)13(18)15-5-7-16-6-4-10(17)9-16/h2,8,10,17H,1,3-7,9H2,(H,15,18)
InChIKeyWQOPVYAWLVTKLY-UHFFFAOYSA-N
XLogP1.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide (CID 123618228) is 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide is O=C(NCCN1CCC(O)C1)C1=C(Cl)SC=CCC1.
What is the InChIKey of 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide?
The InChIKey is WQOPVYAWLVTKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c14-12-11(3-1-2-8-19-12)13(18)15-5-7-16-6-4-10(17)9-16/h2,8,10,17H,1,3-7,9H2,(H,15,18).
What are the key properties of 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide?
2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide has a molecular weight of 302.83 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide is sourced from PubChem (CID 123618228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).